ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

64540213

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	139	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	139	0.48	Binding ≤ 1μM
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	139	0.48	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.75	5.93	-15.55	2	4	0	58	271.295	2	↓ MOL2 SDF SMILES Flexibase

64548711

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	14	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	14	0.44	Binding ≤ 1μM
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	14	0.44	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.47	9.26	-16	2	4	0	58	374.202	2	↓ MOL2 SDF SMILES Flexibase

64549440

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	53	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	53	0.39	Binding ≤ 1μM
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	53	0.39	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.73	8.93	-15.72	2	4	0	58	388.229	3	↓ MOL2 SDF SMILES Flexibase

64549441

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	540	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	540	0.32	Binding ≤ 1μM
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	540	0.32	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	9.84	-49.8	2	5	1	53	367.448	3	↓ MOL2 SDF SMILES Flexibase

64549582

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	26	0.46	Binding ≤ 1μM
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	26	0.46	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.11	7.81	-14.74	2	4	0	58	313.376	3	↓ MOL2 SDF SMILES Flexibase

64549583

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	26	0.46	Binding ≤ 1μM
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	26	0.46	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.11	7.81	-14.73	2	4	0	58	313.376	3	↓ MOL2 SDF SMILES Flexibase

64549587

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3157	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	3157	0.33	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.04	4.73	-62.74	5	5	1	85	315.372	4	↓ MOL2 SDF SMILES Flexibase

64549713

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	27	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	27	0.48	Binding ≤ 1μM
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	27	0.48	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	7.14	-14.95	2	4	0	58	299.349	3	↓ MOL2 SDF SMILES Flexibase

64549714

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	750	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	750	0.37	Binding ≤ 1μM
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	750	0.37	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	6.77	-17.6	2	4	0	58	319.286	2	↓ MOL2 SDF SMILES Flexibase

64549715

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.41	Binding ≤ 10μM
KCNH2-3-E	HERG (cluster #3 Of 5), Eukaryotic	Eukaryotes	3500	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	1	0.50	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	3500	0.31	Binding ≤ 10μM
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	1	0.50	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.11	7.91	-15.66	2	4	0	58	353.319	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	6.07	-52.55	1	4	-1	61	352.311	4	↓ MOL2 SDF SMILES Flexibase

64549779

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	512	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	512	0.35	Binding ≤ 1μM
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	512	0.35	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.98	3.81	-27.94	2	6	0	92	361.398	3	↓ MOL2 SDF SMILES Flexibase

64549780

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	512	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	512	0.35	Binding ≤ 1μM
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	512	0.35	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.98	3.79	-28.38	2	6	0	92	361.398	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366796
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 366796 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366796&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "366796"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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